3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
2.0189 3.0864 -0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 1.0592 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -1.0925 2.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.1945 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 3.9754 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1274 -2.0728 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 0.3280 -3.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -0.7360 4.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -2.3505 -1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 -0.6119 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 1.7673 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5366 1.8240 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 2.4620 -0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3126 1.2801 2.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6746 0.7385 -1.2442 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1523 -1.4169 -0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8968 -0.2282 1.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5440 -0.7753 -0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2770 -0.6740 0.4872 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0758 2.2041 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 2.9776 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 1.1354 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 3.3057 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 2.3170 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -1.4369 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -1.4456 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -2.9085 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 -2.0057 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 -1.3887 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4544 -2.1323 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 0.7992 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -1.2610 3.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 -1.9830 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8770 1.1814 -2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 -2.1947 3.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5394 -2.3455 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -1.5735 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3507 -2.4074 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4526 -1.8414 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5805 -0.4128 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5562 0.3666 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7260 0.1598 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6774 1.7187 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 1.5119 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8229 2.2914 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 1.3761 3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 0.8842 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -0.3098 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -1.2224 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 0.2551 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 2.9583 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 1.6536 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.0581 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.4283 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 1.4106 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 3.6893 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 3.3593 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 4.0176 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 2.1081 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 1.5345 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 3.2520 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -2.0199 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -0.4231 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9729 -3.0018 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -3.4253 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -3.4778 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -3.0964 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -1.8462 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -0.3255 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 -2.6656 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 -2.2178 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0008 2.2503 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4949 0.5935 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 0.9709 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 -2.3794 5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -3.1487 3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -1.7443 3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 -1.4394 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 -2.9074 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3204 -2.9737 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2918 -3.4712 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 -2.4520 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2291 -0.0657 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 -0.4310 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4370 2.3258 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 1.9573 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9175 3.3440 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 29 1 0 0 0 0
6 37 1 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 37 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 81 1 0 0 0 0
39 40 1 0 0 0 0
39 82 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 83 1 0 0 0 0
42 44 2 0 0 0 0
42 84 1 0 0 0 0
43 45 2 0 0 0 0
43 85 1 0 0 0 0
44 45 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,4R,7R,9R,10S,11R,14R)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (Z)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C35H42O10/c1-19-25(44-27(40)15-14-23-12-10-9-11-13-23)16-17-33(7)28(19)29(41-20(2)36)24-18-26(39)34(8)35(45-34,32(24,5)6)31(43-22(4)38)30(33)42-21(3)37/h9-15,24-25,28-31H,1,16-18H2,2-8H3/b15-14-/t24-,25+,28-,29-,30+,31-,33+,34-,35-/m0/s1
4.3 InChlKey
ZVYBIARXHLUXGT-PEIJVCCLSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1[C@@H]2CC(=O)[C@]3([C@](C2(C)C)(O3)[C@H]([C@H]([C@]4([C@H]1C(=C)[C@@H](CC4)OC(=O)/C=C\C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
